1-(3-chlorophenyl)-4-(1H-indole-5-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 531227
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H18ClN3O2/c1-13-11-24(17-4-2-3-16(21)10-17)19(25)12-23(13)20(26)15-5-6-18-14(9-15)7-8-22-18/h2-10,13,22H,11-12H2,1H3
• InChIKey: ALZCZAOGDUTNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(1H-indole-5-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(1H-indole-5-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(1H-indol-5-ylcarbonyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2669735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9954462
• LogD (pH = 7.4): 2.9954462
• Log P: 2.9954462
• 摩尔折射率: 100.7487 cm^3
• 极化性: 39.493233 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2